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Molecular orbital

 

Molecular orbital

Complete acetylene (H–C≡C–H) molecular orbital set. The left column shows MO's which are occupied in the ground state, with the lowest-energy orbital at the top. The white and grey line visible in some MO's is the molecular axis passing through the nuclei. The orbital wave functions are positive in the red regions and negative in the blue. The right column shows virtual MO's which are empty in the ground state, but may be occupied in excited states.

In chemistry, a molecular orbital (or MO) is a mathematical function describing the wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The term orbital was introduced by Robert S. Mulliken in 1932 as an abbreviation for one-electron orbital wave function.[1] At an elementary level it is used to describe the region of space in which the function has a significant amplitude. Molecular orbitals are usually constructed by combining atomic orbitals or hybrid orbitals from each atom of the molecule, or other molecular orbitals from groups of atoms. They can be quantitatively calculated using the Hartree–Fock or self-consistent field (SCF) methods.

Contents

  • Overview 1
  • Name 2
    • Synonym 2.1
    • Note 2.2
  • References 3

Overview

A molecular orbital (MO) can be used to represent the regions in a molecule where an electron occupying that orbital is likely to be found. Molecular orbitals are obtained from the combination of atomic orbitals, which predict the location of an electron in an atom. A molecular orbital can specify the electron configuration of a molecule: the spatial distribution and energy of one (or one pair of) electron(s). Most commonly an MO is represented as a linear combination of atomic orbitals (the LCAO-MO method), especially in qualitative or very approximate usage. They are invaluable in providing a simple model of bonding in molecules, understood through molecular orbital theory. Most present-day methods in computational chemistry begin by calculating the MOs of the system. A molecular orbital describes the behavior of one electron in the electric field generated by the nuclei and some average distribution of the other electrons. In the case of two electrons occupying the same orbital, the Pauli principle demands that they have opposite spin. Necessarily this is an approximation, and highly accurate descriptions of the molecular electronic wave function do not have orbitals (see ==Taxonavigation== Species: Corynopuntia dumetorum

Name

Corynopuntia dumetorum (A.Berger) 1936

Synonym

  • Basionym
    • Opuntia dumetorum - Kakteen (Berger) 58. 1929
  • Homotypic
    • Grusonia dumetorum (Engelm.) - Cact. Succ. J. (Los Angeles) 71(6): 325. 1999

Note

The taxon dumetorum is unresolved. It was supposed that Opuntia pubescens was confused with a Corynopuntia member[2].


References

  • 1936. Kaktus-ABC [Backeb. & Knuth] 115.
  1. ^ Mulliken, Robert S. (July 1932). "Electronic Structures of Polyatomic Molecules and Valence. II. General Considerations".  
  2. ^ Hunt, D. (2006) The New Cactus Lexicon. DH Books, Millborne Port
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